Molecule

ID:95474

General Information
Structure
Molecular Formula
C₁₇H₂₅F₃NO₇PS
Molecular Mass
475.4168706
Exact Mass
475.10414444
Charge
0
InChI
InChI=1S/C17H25F3NO7PS/c1-6-26-15(22)16(17(18,19)20,29(23,27-12(2)3)28-13(4)5)21-30(24,25)14-10-8-7-9-11-14/h7-13,21H,6H2,1-5H3
InChIKey
ZPZRFAPPQBGHPD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)NS(=O)(=O)c1ccccc1
Isomeric Smiles
P(=O)(C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)OCC)(OC(C)C)OC(C)C
Calculated Properties
JChem
Acid pKa
10.064007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.083477
LogD (pH = 7.4)
4.0826287
Log P
4.083488
Molar Refractivity
102.0402
Polarizability
40.920345
Polar Surface Area
108.0
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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